NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
11804 |
1s34   |
6062 | cing | 1-original | 1 | XPLOR/CNS | dihedral angle |
!TORSION ANGLE RESTRAINTS
! Torsion angle constraints about delta and nu 0
! to apply c3 or c2 prime endo sugar pucker
! Angles determined from model built A-form/B-form ribose
!
! 3'ENDO SUGAR CONSTRAINTS (for residues 1,2,3,4,5,9,15,16,17,18,19,20,21,22,23)
assign ( resid 2 and name C2')
( resid 2 and name C1')
( resid 2 and name O4')
( resid 2 and name C4') 1.0 3.4 7.5 2
assign ( resid 2 and name O4')
( resid 2 and name C4')
( resid 2 and name C3')
( resid 2 and name C2') 1.0 324 7.5 2
assign ( resid 3 and name C2')
( resid 3 and name C1')
( resid 3 and name O4')
( resid 3 and name C4') 1.0 3.4 7.5 2
assign ( resid 3 and name O4')
( resid 3 and name C4')
( resid 3 and name C3')
( resid 3 and name C2') 1.0 324 7.5 2
assign ( resid 4 and name C2')
( resid 4 and name C1')
( resid 4 and name O4')
( resid 4 and name C4') 1.0 3.4 7.5 2
assign ( resid 4 and name O4')
( resid 4 and name C4')
( resid 4 and name C3')
( resid 4 and name C2') 1.0 324 7.5 2
assign ( resid 5 and name C2')
( resid 5 and name C1')
( resid 5 and name O4')
( resid 5 and name C4') 1.0 3.4 7.5 2
assign ( resid 5 and name O4')
( resid 5 and name C4')
( resid 5 and name C3')
( resid 5 and name C2') 1.0 324 7.5 2
assign ( resid 9 and name C2')
( resid 9 and name C1')
( resid 9 and name O4')
( resid 9 and name C4') 1.0 3.4 7.5 2
assign ( resid 9 and name O4')
( resid 9 and name C4')
( resid 9 and name C3')
( resid 9 and name C2') 1.0 324 7.5 2
assign ( resid 15 and name C2')
( resid 15 and name C1')
( resid 15 and name O4')
( resid 15 and name C4') 1.0 3.4 7.5 2
assign ( resid 15 and name O4')
( resid 15 and name C4')
( resid 15 and name C3')
( resid 15 and name C2') 1.0 324 7.5 2
assign ( resid 16 and name C2')
( resid 16 and name C1')
( resid 16 and name O4')
( resid 16 and name C4') 1.0 3.4 7.5 2
assign ( resid 16 and name O4')
( resid 16 and name C4')
( resid 16 and name C3')
( resid 16 and name C2') 1.0 324 7.5 2
assign ( resid 17 and name C2')
( resid 17 and name C1')
( resid 17 and name O4')
( resid 17 and name C4') 1.0 3.4 7.5 2
assign ( resid 17 and name O4')
( resid 17 and name C4')
( resid 17 and name C3')
( resid 17 and name C2') 1.0 324 7.5 2
assign ( resid 18 and name C2')
( resid 18 and name C1')
( resid 18 and name O4')
( resid 18 and name C4') 1.0 3.4 7.5 2
assign ( resid 18 and name O4')
( resid 18 and name C4')
( resid 18 and name C3')
( resid 18 and name C2') 1.0 324 7.5 2
assign ( resid 19 and name C2')
( resid 19 and name C1')
( resid 19 and name O4')
( resid 19 and name C4') 1.0 3.4 7.5 2
assign ( resid 19 and name O4')
( resid 19 and name C4')
( resid 19 and name C3')
( resid 19 and name C2') 1.0 324 7.5 2
assign ( resid 20 and name C2')
( resid 20 and name C1')
( resid 20 and name O4')
( resid 20 and name C4') 1.0 3.4 7.5 2
assign ( resid 20 and name O4')
( resid 20 and name C4')
( resid 20 and name C3')
( resid 20 and name C2') 1.0 324 7.5 2
assign ( resid 21 and name C2')
( resid 21 and name C1')
( resid 21 and name O4')
( resid 21 and name C4') 1.0 3.4 7.5 2
assign ( resid 21 and name O4')
( resid 21 and name C4')
( resid 21 and name C3')
( resid 21 and name C2') 1.0 324 7.5 2
assign ( resid 22 and name C2')
( resid 22 and name C1')
( resid 22 and name O4')
( resid 22 and name C4') 1.0 3.4 7.5 2
assign ( resid 22 and name O4')
( resid 22 and name C4')
( resid 22 and name C3')
( resid 22 and name C2') 1.0 324 7.5 2
!
! 2'ENDO SUGAR CONSTRAINTS (for residues 11,12)
! -determined by strong H1'-H2' coupling, Weak H3'-H4' coupling, C3'>C2' chem shifts
!
assign ( resid 11 and name C2')
( resid 11 and name C1')
( resid 11 and name O4')
( resid 11 and name C4') 1.0 356 7.5 2
assign ( resid 11 and name O4')
( resid 11 and name C4')
( resid 11 and name C3')
( resid 11 and name C2') 1.0 33 7.5 2
assign ( resid 12 and name C2')
( resid 12 and name C1')
( resid 12 and name O4')
( resid 12 and name C4') 1.0 356 7.5 2
assign ( resid 12 and name O4')
( resid 12 and name C4')
( resid 12 and name C3')
( resid 12 and name C2') 1.0 33 7.5 2
!
! UNCONSTRAINED SUGAR PUCKER (residues 6,7,8,10,13,14,23)
!
! Epsilon torsion angles
!trans
! for residues 6,10,17,20,21,22
!trans o g- for 3,4,9,11,12,13,14; J H3'-P > 5 Hz, no info C2'-P
!G1 trans
!assign ( resid 1 and name C4')
! ( resid 1 and name C3')
! ( resid 1 and name O3')
! ( resid 2 and name P ) 1.0 210.0 40.0 2
!G2 trans
!assign ( resid 2 and name C4')
! ( resid 2 and name C3')
! ( resid 2 and name O3')
! ( resid 3 and name P ) 1.0 210.0 40.0 2
!G3 trans g-
assign ( resid 3 and name C4')
( resid 3 and name C3')
( resid 3 and name O3')
( resid 4 and name P ) 1.0 235.0 65.0 2
!G4 trans g-
assign ( resid 4 and name C4')
( resid 4 and name C3')
( resid 4 and name O3')
( resid 5 and name P ) 1.0 235.0 65.0 2
!A5 trans
!assign ( resid 5 and name C4')
! ( resid 5 and name C3')
! ( resid 5 and name O3')
! ( resid 6 and name P ) 1.0 210.0 40.0 2
!G6 trans
!assign ( resid 6 and name C4')
! ( resid 6 and name C3')
! ( resid 6 and name O3')
! ( resid 7 and name P ) 1.0 210.0 40.0 2
!G9 trans g-
assign ( resid 9 and name C4')
( resid 9 and name C3')
( resid 9 and name O3')
( resid 10 and name P ) 1.0 235.0 65.0 2
!U10 trans
!assign ( resid 10 and name C4')
! ( resid 10 and name C3')
! ( resid 10 and name O3')
! ( resid 11 and name P ) 1.0 210.0 40.0 2
!U11 trans g-
!assign ( resid 11 and name C4')
! ( resid 11 and name C3')
! ( resid 11 and name O3')
! ( resid 12 and name P ) 1.0 235.0 65.0 2
!U12 trans g-
!assign ( resid 12 and name C4')
! ( resid 12 and name C3')
! ( resid 12 and name O3')
! ( resid 13 and name P ) 1.0 235.0 65.0 2
!U13 trans g-
!assign ( resid 13 and name C4')
! ( resid 13 and name C3')
! ( resid 13 and name O3')
! ( resid 14 and name P ) 1.0 235.0 65.0 2
!U14 trans g-
!assign ( resid 14 and name C4')
! ( resid 14 and name C3')
! ( resid 14 and name O3')
! ( resid 15 and name P ) 1.0 235.0 65.0 2
!U17 trans
assign ( resid 17 and name C4')
( resid 17 and name C3')
( resid 17 and name O3')
( resid 18 and name P ) 1.0 210.0 40.0 2
!U20 trans
assign ( resid 20 and name C4')
( resid 20 and name C3')
( resid 20 and name O3')
( resid 21 and name P ) 1.0 210.0 40.0 2
!U21 trans
assign ( resid 21 and name C4')
( resid 21 and name C3')
( resid 21 and name O3')
( resid 22 and name P ) 1.0 210.0 40.0 2
!U22 trans
assign ( resid 22 and name C4')
( resid 22 and name C3')
( resid 22 and name O3')
( resid 23 and name P ) 1.0 210.0 40.0 2
! backbone alpha + zeta constraints para NRS23
! U12
! U11 G13
! U10 U14
! G9 A15
! G8 U16
! U7 C17
! G6 - C18
! A5 - U19
! G4 - U20
! G3 - C21
! G2 - C22
! G1 - C23
! 5' 3'
!
!
! ****************************************************************************
!
! alpha
!
! ****************************************************************************
!
!
! G1 (no constraint: no 5' phosphate in molecular model)
!
!
! G2
!
assign ( resid 1 and name O3')
( resid 2 and name P )
( resid 2 and name O5')
( resid 2 and name C5') 1.0 0.0 120.0 2
!
! G3
!
assign ( resid 2 and name O3')
( resid 3 and name P )
( resid 3 and name O5')
( resid 3 and name C5') 1.0 0.0 120.0 2
! G4
assign ( resid 3 and name O3')
( resid 4 and name P )
( resid 4 and name O5')
( resid 4 and name C5') 1.0 0.0 120.0 2
! A5
assign ( resid 4 and name O3')
( resid 5 and name P )
( resid 5 and name O5')
( resid 5 and name C5') 1.0 0.0 120.0 2
! G6
assign ( resid 5 and name O3')
( resid 6 and name P )
( resid 6 and name O5')
( resid 6 and name C5') 1.0 0.0 120.0 2
!
! U7
!
assign ( resid 6 and name O3')
( resid 7 and name P )
( resid 7 and name O5')
( resid 7 and name C5') 1.0 0.0 120.0 2
!
! G8
!
assign ( resid 7 and name O3')
( resid 8 and name P )
( resid 8 and name O5')
( resid 8 and name C5') 1.0 0.0 120.0 2
!
! G9
!
assign ( resid 8 and name O3')
( resid 9 and name P )
( resid 9 and name O5')
( resid 9 and name C5') 1.0 0.0 120.0 2
!
! U10
!
assign ( resid 9 and name O3')
( resid 10 and name P )
( resid 10 and name O5')
( resid 10 and name C5') 1.0 0.0 120.0 2
!
! U11
!
assign ( resid 10 and name O3')
( resid 11 and name P )
( resid 11 and name O5')
( resid 11 and name C5') 1.0 0.0 120.0 2
!
! U12
!
assign ( resid 11 and name O3')
( resid 12 and name P )
( resid 12 and name O5')
( resid 12 and name C5') 1.0 0.0 120.0 2
!
! G13
!
assign ( resid 12 and name O3')
( resid 13 and name P )
( resid 13 and name O5')
( resid 13 and name C5') 1.0 0.0 120.0 2
!
! U14
!
assign ( resid 13 and name O3')
( resid 14 and name P )
( resid 14 and name O5')
( resid 14 and name C5') 1.0 0.0 120.0 2
!
! A15
!
assign ( resid 14 and name O3')
( resid 15 and name P )
( resid 15 and name O5')
( resid 15 and name C5') 1.0 0.0 120.0 2
!
! A16
!
assign ( resid 15 and name O3')
( resid 16 and name P )
( resid 16 and name O5')
( resid 16 and name C5') 1.0 0.0 120.0 2
!
! C17
!
assign ( resid 16 and name O3')
( resid 17 and name P )
( resid 17 and name O5')
( resid 17 and name C5') 1.0 0.0 120.0 2
!
! C18
!
assign ( resid 17 and name O3')
( resid 18 and name P )
( resid 18 and name O5')
( resid 18 and name C5') 1.0 0.0 120.0 2
!
! C19
!
assign ( resid 18 and name O3')
( resid 19 and name P )
( resid 19 and name O5')
( resid 19 and name C5') 1.0 0.0 120.0 2
!
! C20
!
assign ( resid 19 and name O3')
( resid 20 and name P )
( resid 20 and name O5')
( resid 20 and name C5') 1.0 0.0 120.0 2
!
! C21
!
assign ( resid 20 and name O3')
( resid 21 and name P )
( resid 21 and name O5')
( resid 21 and name C5') 1.0 0.0 120.0 2
!
! C22
!
assign ( resid 21 and name O3')
( resid 22 and name P )
( resid 22 and name O5')
( resid 22 and name C5') 1.0 0.0 120.0 2
!
! C23
!
assign ( resid 22 and name O3')
( resid 23 and name P )
( resid 23 and name O5')
( resid 23 and name C5') 1.0 0.0 120.0 2
!
! ****************************************************************************
!
! zeta
!
! ****************************************************************************
!
! note: since all P31 shifts cluster together, alpha and zeta are being
! constrained to within exclude the trans conformation
!
! G1
!
assign ( resid 1 and name C3')
( resid 1 and name O3')
( resid 2 and name P )
( resid 2 and name O5') 1.0 0.0 120.0 2
!
! G2
!
assign ( resid 2 and name C3')
( resid 2 and name O3')
( resid 3 and name P )
( resid 3 and name O5') 1.0 0.0 120.0 2
!
! G3
!
assign ( resid 3 and name C3')
( resid 3 and name O3')
( resid 4 and name P )
( resid 4 and name O5') 1.0 0.0 120.0 2
!
! G4
!
assign ( resid 4 and name C3')
( resid 4 and name O3')
( resid 5 and name P )
( resid 5 and name O5') 1.0 0.0 120.0 2
!
! A5
!
assign ( resid 5 and name C3')
( resid 5 and name O3')
( resid 6 and name P )
( resid 6 and name O5') 1.0 0.0 120.0 2
!
! G6
!
assign ( resid 6 and name C3')
( resid 6 and name O3')
( resid 7 and name P )
( resid 7 and name O5') 1.0 0.0 120.0 2
!
! U7
!
assign ( resid 7 and name C3')
( resid 7 and name O3')
( resid 8 and name P )
( resid 8 and name O5') 1.0 0.0 120.0 2
!
! G8
!
assign ( resid 8 and name C3')
( resid 8 and name O3')
( resid 9 and name P )
( resid 9 and name O5') 1.0 0.0 120.0 2
!
! G9
!
assign ( resid 9 and name C3')
( resid 9 and name O3')
( resid 10 and name P )
( resid 10 and name O5') 1.0 0.0 120.0 2
!
! U10
!
assign ( resid 10 and name C3')
( resid 10 and name O3')
( resid 11 and name P )
( resid 11 and name O5') 1.0 0.0 120.0 2
!
! U11
!
assign ( resid 11 and name C3')
( resid 11 and name O3')
( resid 12 and name P )
( resid 12 and name O5') 1.0 0.0 120.0 2
!
! U12
!
assign ( resid 12 and name C3')
( resid 12 and name O3')
( resid 13 and name P )
( resid 13 and name O5') 1.0 0.0 120.0 2
!
! G13
!
assign ( resid 13 and name C3')
( resid 13 and name O3')
( resid 14 and name P )
( resid 14 and name O5') 1.0 0.0 120.0 2
!
! U14
!
assign ( resid 14 and name C3')
( resid 14 and name O3')
( resid 15 and name P )
( resid 15 and name O5') 1.0 0.0 120.0 2
! A15
!
assign ( resid 15 and name C3')
( resid 15 and name O3')
( resid 16 and name P )
( resid 16 and name O5') 1.0 0.0 120.0 2
! U16
!
assign ( resid 16 and name C3')
( resid 16 and name O3')
( resid 17 and name P )
( resid 17 and name O5') 1.0 0.0 120.0 2
! C17
!
assign ( resid 17 and name C3')
( resid 17 and name O3')
( resid 18 and name P )
( resid 18 and name O5') 1.0 0.0 120.0 2
! C18
!
assign ( resid 18 and name C3')
( resid 18 and name O3')
( resid 19 and name P )
( resid 19 and name O5') 1.0 0.0 120.0 2
! C19
!
assign ( resid 19 and name C3')
( resid 19 and name O3')
( resid 20 and name P )
( resid 20 and name O5') 1.0 0.0 120.0 2
! U20
!
assign ( resid 20 and name C3')
( resid 20 and name O3')
( resid 21 and name P )
( resid 21 and name O5') 1.0 0.0 120.0 2
! C21
!
assign ( resid 21 and name C3')
( resid 21 and name O3')
( resid 22 and name P )
( resid 22 and name O5') 1.0 0.0 120.0 2
! C22
!
assign ( resid 22 and name C3')
( resid 22 and name O3')
( resid 23 and name P )
( resid 23 and name O5') 1.0 0.0 120.0 2
!Beta torsion angle constraints
!From Szypersky method, trans for 13 and 22
!from H5' and '' > 5Hz, trans for 9, 10, 11 and 21
!G9
assign ( resid 9 and name P )
( resid 9 and name O5')
( resid 9 and name C5')
( resid 9 and name C4') 1.0 180.0 40.0 2
!U10
assign ( resid 10 and name P )
( resid 10 and name O5')
( resid 10 and name C5')
( resid 10 and name C4') 1.0 180.0 40.0 2
!U11
!assign ( resid 11 and name P )
! ( resid 11 and name O5')
! ( resid 11 and name C5')
! ( resid 11 and name C4') 1.0 180.0 40.0 2
!U13
!assign ( resid 13 and name P )
! ( resid 13 and name O5')
! ( resid 13 and name C5')
! ( resid 13 and name C4') 1.0 180.0 40.0 2
!C21
assign ( resid 21 and name P )
( resid 21 and name O5')
( resid 21 and name C5')
( resid 21 and name C4') 1.0 180.0 40.0 2
!C22
assign ( resid 22 and name P )
( resid 22 and name O5')
( resid 22 and name C5')
( resid 22 and name C4') 1.0 180.0 40.0 2
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